GENERAL INFO

Title: 000147234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 4 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2639.48869808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0112 -3.5853 -0.0024 3.5853

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9136 -139.3919 -160.3112 0.0312 -13.0294 0.0680

JOB |

Energies

Energy Value Units
SCF Done: -2639.48849312 Eh
Zero-point correction 0.234828 Eh
Thermal correction to Energy 0.257556 Eh
Thermal correction to Enthalpy 0.258500 Eh
Thermal correction to Gibbs Free Energy 0.180987 Eh
Sum of electronic and zero-point Energies -2639.253665 Eh
Sum of electronic and thermal Energies -2639.230937 Eh
Sum of electronic and thermal Enthalpies -2639.229993 Eh
Sum of electronic and thermal Free Energies -2639.307506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -3.5854 -0.0028 3.5854

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5114 -138.6394 -154.7173 -0.0041 -14.6110 -0.0096

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